8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]

C61H40B2N2Si — CID 164766594

About 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]

8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] (PubChem CID 164766594) has the molecular formula C61H40B2N2Si and a molecular weight of 850.72 g/mol. Its IUPAC name is 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine].

Molecular Properties

• Compound Name: 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
• PubChem CID: 164766594
• Molecular Formula: C61H40B2N2Si
• Molecular Weight: 850.72 g/mol
• Exact Mass: 850.31
• IUPAC Name: 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4[Si]4(c5ccccc5B(c5ccc(-c6c7ccccc7c(-c7ccncc7)c7ccccc67)cc5)c5ccccc54)c4cccc2c43)cc1
• InChI: InChI=1S/C61H40B2N2Si/c1-2-17-44(18-3-1)65-53-27-12-8-23-49(53)63-52-26-11-15-31-57(52)66(58-32-16-28-54(65)61(58)63)55-29-13-9-24-50(55)62(51-25-10-14-30-56(51)66)43-35-33-41(34-36-43)59-45-19-4-6-21-47(45)60(42-37-39-64-40-38-42)48-22-7-5-20-46(48)59/h1-40H
• InChIKey: BFMDFJWTDPFKOC-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.72
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?

The IUPAC name of 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] (CID 164766594) is 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine].

What is the SMILES notation for 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?

The canonical SMILES for 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] is c1ccc(N2c3ccccc3B3c4ccccc4[Si]4(c5ccccc5B(c5ccc(-c6c7ccccc7c(-c7ccncc7)c7ccccc67)cc5)c5ccccc54)c4cccc2c43)cc1.

What is the InChIKey of 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?

The InChIKey is BFMDFJWTDPFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40B2N2Si/c1-2-17-44(18-3-1)65-53-27-12-8-23-49(53)63-52-26-11-15-31-57(52)66(58-32-16-28-54(65)61(58)63)55-29-13-9-24-50(55)62(51-25-10-14-30-56(51)66)43-35-33-41(34-36-43)59-45-19-4-6-21-47(45)60(42-37-39-64-40-38-42)48-22-7-5-20-46(48)59/h1-40H.

What are the key properties of 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?

8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] has a molecular weight of 850.72 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] is sourced from PubChem (CID 164766594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).